5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid

C20H25ClN4O4 — CID 140558099

IUPAC5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(C)c(C(=O)O)c3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C20H25ClN4O4/c1-4-14-17(21)24-18(22-14)19(26)23-15-7-8-25(10-16(15)29-3)12-6-5-11(2)13(9-12)20(27)28/h5-6,9,15-16H,4,7-8,10H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/m0/s1
InChIKeyQMZJNQXVGUWYCF-JKSUJKDBSA-N
MW420.90 g/mol
LogP2.66
Rot. Bonds6

About 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid

5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid (PubChem CID 140558099) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
PubChem CID140558099
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(C)c(C(=O)O)c3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C20H25ClN4O4/c1-4-14-17(21)24-18(22-14)19(26)23-15-7-8-25(10-16(15)29-3)12-6-5-11(2)13(9-12)20(27)28/h5-6,9,15-16H,4,7-8,10H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/m0/s1
InChIKeyQMZJNQXVGUWYCF-JKSUJKDBSA-N
XLogP2.66
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 140558121
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
CID 86762082
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 140558113
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
CID 86648742
2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 140558139
N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 135283672
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 86762049
4-chloro-5-ethyl-N-[(3S,4R)-1-[5-[(1S)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide
CID 135283684
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 86648865

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid (CID 140558099) is 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid is CCc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(C)c(C(=O)O)c3)C[C@H]2OC)nc1Cl.
What is the InChIKey of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid?
The InChIKey is QMZJNQXVGUWYCF-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-4-14-17(21)24-18(22-14)19(26)23-15-7-8-25(10-16(15)29-3)12-6-5-11(2)13(9-12)20(27)28/h5-6,9,15-16H,4,7-8,10H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t15-,16+/m0/s1.
What are the key properties of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid?
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid has a molecular weight of 420.90 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 140558099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).