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(2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C26H27ClF3N5O3 — CID 171627851

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H27ClF3N5O3/c1-15(2)22(33-25(38)26(28,29)30)23(36)32-20-13-34(10-8-18(20)16-5-3-6-17(27)11-16)24(37)19-7-4-9-35-14-31-12-21(19)35/h3-7,9,11-12,14-15,18,20,22H,8,10,13H2,1-2H3,(H,32,36)(H,33,38)/t18-,20+,22+/m0/s1
InChIKeyAIMHCPLEGXIVPR-CZTZKLFOSA-N
MW549.98 g/mol
LogP3.81
Rot. Bonds6

About (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171627851) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID171627851
Molecular FormulaC26H27ClF3N5O3
Molecular Weight549.98 g/mol
Exact Mass549.18
IUPAC Name(2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H27ClF3N5O3/c1-15(2)22(33-25(38)26(28,29)30)23(36)32-20-13-34(10-8-18(20)16-5-3-6-17(27)11-16)24(37)19-7-4-9-35-14-31-12-21(19)35/h3-7,9,11-12,14-15,18,20,22H,8,10,13H2,1-2H3,(H,32,36)(H,33,38)/t18-,20+,22+/m0/s1
InChIKeyAIMHCPLEGXIVPR-CZTZKLFOSA-N
XLogP3.81
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.98
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171627851) is (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is AIMHCPLEGXIVPR-CZTZKLFOSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c1-15(2)22(33-25(38)26(28,29)30)23(36)32-20-13-34(10-8-18(20)16-5-3-6-17(27)11-16)24(37)19-7-4-9-35-14-31-12-21(19)35/h3-7,9,11-12,14-15,18,20,22H,8,10,13H2,1-2H3,(H,32,36)(H,33,38)/t18-,20+,22+/m0/s1.
What are the key properties of (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 549.98 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,4S)-4-(3-chlorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171627851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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