(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide

C21H27F5N4O4 — CID 171091808

IUPAC(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](COC)C[C@@H](N(C(=O)NCc2cc(F)c(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C21H27F5N4O4/c1-27-19(31)29-9-12(11-33-2)5-15(10-29)30(14-3-4-14)20(32)28-8-13-6-17(23)18(7-16(13)22)34-21(24,25)26/h6-7,12,14-15H,3-5,8-11H2,1-2H3,(H,27,31)(H,28,32)/t12-,15+/m0/s1
InChIKeyKXHJUAXHCZFBBV-SWLSCSKDSA-N
MW494.46 g/mol
LogP3.21
Rot. Bonds7

About (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide

(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide (PubChem CID 171091808) has the molecular formula C21H27F5N4O4 and a molecular weight of 494.46 g/mol. Its IUPAC name is (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
PubChem CID171091808
Molecular FormulaC21H27F5N4O4
Molecular Weight494.46 g/mol
Exact Mass494.20
IUPAC Name(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](COC)C[C@@H](N(C(=O)NCc2cc(F)c(OC(F)(F)F)cc2F)C2CC2)C1
InChIInChI=1S/C21H27F5N4O4/c1-27-19(31)29-9-12(11-33-2)5-15(10-29)30(14-3-4-14)20(32)28-8-13-6-17(23)18(7-16(13)22)34-21(24,25)26/h6-7,12,14-15H,3-5,8-11H2,1-2H3,(H,27,31)(H,28,32)/t12-,15+/m0/s1
InChIKeyKXHJUAXHCZFBBV-SWLSCSKDSA-N
XLogP3.21
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878
(3R,5R)-3-(cyanomethyl)-5-[cyclopropyl-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091642
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-hydroxy-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxypropan-2-yl)-N-methylpiperidine-1-carboxamide
CID 171091653
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[[4-hydroxy-2-(methylamino)-3-oxocyclobuten-1-yl]amino]-N-methylpiperidine-1-carboxamide
CID 171091465
(5S)-3-[(4-cyano-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
CID 165119853
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707
[5-[cyclopropyl-[[2-fluoro-4-(2-fluoropropan-2-yloxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-aminoacetate
CID 171091890

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide (CID 171091808) is (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide is CNC(=O)N1C[C@@H](COC)C[C@@H](N(C(=O)NCc2cc(F)c(OC(F)(F)F)cc2F)C2CC2)C1.
What is the InChIKey of (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is KXHJUAXHCZFBBV-SWLSCSKDSA-N. The full InChI is InChI=1S/C21H27F5N4O4/c1-27-19(31)29-9-12(11-33-2)5-15(10-29)30(14-3-4-14)20(32)28-8-13-6-17(23)18(7-16(13)22)34-21(24,25)26/h6-7,12,14-15H,3-5,8-11H2,1-2H3,(H,27,31)(H,28,32)/t12-,15+/m0/s1.
What are the key properties of (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide?
(3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 494.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[cyclopropyl-[[2,5-difluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(methoxymethyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 171091808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).