N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide

C27H34Cl2N4O8 — CID 68958020

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H34Cl2N4O8/c1-13(2)33-7-5-14(6-8-33)25(38)32-21-17(26(39)31-20-4-3-15(28)11-30-20)9-16(29)10-18(21)40-27-24(37)23(36)22(35)19(12-34)41-27/h3-4,9-11,13-14,19,22-24,27,34-37H,5-8,12H2,1-2H3,(H,32,38)(H,30,31,39)/t19-,22-,23+,24-,27?/m1/s1
InChIKeyYEFPLQUSJSPNFH-PZKZUJNYSA-N
MW613.50 g/mol
LogP1.88
Rot. Bonds8

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 68958020) has the molecular formula C27H34Cl2N4O8 and a molecular weight of 613.50 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID68958020
Molecular FormulaC27H34Cl2N4O8
Molecular Weight613.50 g/mol
Exact Mass612.18
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H34Cl2N4O8/c1-13(2)33-7-5-14(6-8-33)25(38)32-21-17(26(39)31-20-4-3-15(28)11-30-20)9-16(29)10-18(21)40-27-24(37)23(36)22(35)19(12-34)41-27/h3-4,9-11,13-14,19,22-24,27,34-37H,5-8,12H2,1-2H3,(H,32,38)(H,30,31,39)/t19-,22-,23+,24-,27?/m1/s1
InChIKeyYEFPLQUSJSPNFH-PZKZUJNYSA-N
XLogP1.88
TPSA173.71 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.50
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-hydroxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 10182437
(2S,3S,4S,5R,6S)-6-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59432238
N-(5-chloro-2-pyridinyl)-6-methyl-3-[(1-propan-2-ylpiperidine-4-carbonyl)amino]pyridine-2-carboxamide
CID 20619862
N-(5-chloro-2-pyridinyl)-1-propan-2-ylpiperidine-3-carboxamide
CID 166193179
N-[2-[1-[(5-chloro-2-pyridinyl)amino]ethenyl]-4-ethylphenyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 20739781
N-(5-chloro-2-pyridinyl)-2-methylsulfanyl-5-[(1-propan-2-ylpiperidine-4-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 10297855
3-amino-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-propan-2-ylpiperidine-4-carboxamide;1-propan-2-ylpiperidine-4-carboxylic acid;hydrochloride
CID 161193935
(2S,3S,4S,5R,6S)-6-[5-chloro-3-[(5-methoxy-2-pyridinyl)carbamoyl]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59432252
[(3R)-1-propan-2-ylpyrrolidin-3-yl] N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamate
CID 59101512
1-(1-anilino-1-oxopropan-2-yl)-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55816221
[2-[[cyclopropylidene-(1-propan-2-ylpiperidin-4-yl)methyl]amino]-5-methyl-3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl] hydrogen sulfate;ethane
CID 142142819
N-(5-chloro-2-pyridinyl)-6-methoxy-3-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 10311081

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide (CID 68958020) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide is CC(C)N1CCC(C(=O)Nc2c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is YEFPLQUSJSPNFH-PZKZUJNYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O8/c1-13(2)33-7-5-14(6-8-33)25(38)32-21-17(26(39)31-20-4-3-15(28)11-30-20)9-16(29)10-18(21)40-27-24(37)23(36)22(35)19(12-34)41-27/h3-4,9-11,13-14,19,22-24,27,34-37H,5-8,12H2,1-2H3,(H,32,38)(H,30,31,39)/t19-,22-,23+,24-,27?/m1/s1.
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 613.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 68958020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).