[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C29H26F3N3O5 — CID 22317475

IUPAC[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)nc2)c1
InChIInChI=1S/C29H26F3N3O5/c30-29(31,32)21-11-23(24(35-28(38)39)12-26(21)40-15-16-4-5-16)34-27(37)13-25(36)19-3-1-2-18(10-19)20-8-9-22(33-14-20)17-6-7-17/h1-3,8-12,14,16-17,35H,4-7,13,15H2,(H,34,37)(H,38,39)
InChIKeyZCBAKCFBLOBAOY-UHFFFAOYSA-N
MW553.54 g/mol
LogP6.74
Rot. Bonds10

About [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317475) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317475
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Name[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)nc2)c1
InChIInChI=1S/C29H26F3N3O5/c30-29(31,32)21-11-23(24(35-28(38)39)12-26(21)40-15-16-4-5-16)34-27(37)13-25(36)19-3-1-2-18(10-19)20-8-9-22(33-14-20)17-6-7-17/h1-3,8-12,14,16-17,35H,4-7,13,15H2,(H,34,37)(H,38,39)
InChIKeyZCBAKCFBLOBAOY-UHFFFAOYSA-N
XLogP6.74
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-Ethoxy-4-(3-pyridin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11235624
7-ethoxy-4-(3-(2-methylpyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 11442010
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 44511358
N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127043947
4-fluoro-N-(3-phenylmethoxy-4-pyridin-3-ylphenyl)benzamide
CID 118735164
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 44583639
7-Methoxy-4-(3-pyridin-3-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11269885
N-[4-tert-Butyl-3-(2-hydroxy-ethoxy)-phenyl]-4-(3-trifluoromethyl-pyridin-2-yl)-benzamide
CID 11328609
7-Cyclopropylmethoxy-4-[3-(2-methyl-pyridin-4-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11351772
7-Ethoxy-4-(3-pyridin-3-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11396171
4-(3-Pyridin-3-yl-phenyl)-7-(2,2,2-trifluoro-ethoxy)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 11442995
[2-[[3-(2-Cyano-4-pyridinyl)-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613107

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317475) is [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)nc2)c1.
What is the InChIKey of [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is ZCBAKCFBLOBAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c30-29(31,32)21-11-23(24(35-28(38)39)12-26(21)40-15-16-4-5-16)34-27(37)13-25(36)19-3-1-2-18(10-19)20-8-9-22(33-14-20)17-6-7-17/h1-3,8-12,14,16-17,35H,4-7,13,15H2,(H,34,37)(H,38,39).
What are the key properties of [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 553.54 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).