(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid

C27H26Cl2F2N2O4 — CID 145206567

IUPAC(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
SMILESCc1cc(C(C)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/C27H26Cl2F2N2O4/c1-13-9-15(27(3,30)31)10-20-18(13)11-21(32(20)4)24(34)22-19(28)6-5-17(23(22)29)25(35)33-8-7-16(26(36)37)14(2)12-33/h5-6,9-11,14,16H,7-8,12H2,1-4H3,(H,36,37)/t14-,16+/m1/s1
InChIKeyDUBUVPHHULSVPW-ZBFHGGJFSA-N
MW551.42 g/mol
LogP6.32
Rot. Bonds5

About (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid

(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 145206567) has the molecular formula C27H26Cl2F2N2O4 and a molecular weight of 551.42 g/mol. Its IUPAC name is (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID145206567
Molecular FormulaC27H26Cl2F2N2O4
Molecular Weight551.42 g/mol
Exact Mass550.12
IUPAC Name(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
SMILESCc1cc(C(C)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C
InChIInChI=1S/C27H26Cl2F2N2O4/c1-13-9-15(27(3,30)31)10-20-18(13)11-21(32(20)4)24(34)22-19(28)6-5-17(23(22)29)25(35)33-8-7-16(26(36)37)14(2)12-33/h5-6,9-11,14,16H,7-8,12H2,1-4H3,(H,36,37)/t14-,16+/m1/s1
InChIKeyDUBUVPHHULSVPW-ZBFHGGJFSA-N
XLogP6.32
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.42
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid (CID 145206567) is (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid is Cc1cc(C(C)(F)F)cc2c1cc(C(=O)c1c(Cl)ccc(C(=O)N3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C.
What is the InChIKey of (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is DUBUVPHHULSVPW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C27H26Cl2F2N2O4/c1-13-9-15(27(3,30)31)10-20-18(13)11-21(32(20)4)24(34)22-19(28)6-5-17(23(22)29)25(35)33-8-7-16(26(36)37)14(2)12-33/h5-6,9-11,14,16H,7-8,12H2,1-4H3,(H,36,37)/t14-,16+/m1/s1.
What are the key properties of (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?
(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 551.42 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 145206567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).