trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C29H35F2NO5 — CID 176716618

IUPACtrans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2COC2CCCC2)c1C(F)F
InChIInChI=1S/C29H35F2NO5/c1-2-36-25-13-7-12-22(26(25)27(30)31)21-15-14-19(16-18(21)17-37-20-8-3-4-9-20)32-28(33)23-10-5-6-11-24(23)29(34)35/h7,12-16,20,23-24,27H,2-6,8-11,17H2,1H3,(H,32,33)(H,34,35)/t23-,24-/m0/s1
InChIKeyBKYUDWXSQFUULO-ZEQRLZLVSA-N
MW515.60 g/mol
LogP6.98
Rot. Bonds10

About trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 176716618) has the molecular formula C29H35F2NO5 and a molecular weight of 515.60 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID176716618
Molecular FormulaC29H35F2NO5
Molecular Weight515.60 g/mol
Exact Mass515.25
IUPAC Nametrans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2COC2CCCC2)c1C(F)F
InChIInChI=1S/C29H35F2NO5/c1-2-36-25-13-7-12-22(26(25)27(30)31)21-15-14-19(16-18(21)17-37-20-8-3-4-9-20)32-28(33)23-10-5-6-11-24(23)29(34)35/h7,12-16,20,23-24,27H,2-6,8-11,17H2,1H3,(H,32,33)(H,34,35)/t23-,24-/m0/s1
InChIKeyBKYUDWXSQFUULO-ZEQRLZLVSA-N
XLogP6.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
CID 169292049
2-[[3-(cyclopentyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716567
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
2-[[3-(2-cyclopentylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716671
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670
2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 176716556
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
CID 176716568
CID 176716568
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976294
cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41452832
(1S)-N-[3-(2-cyclopropylethyl)-4-(3-ethoxy-2-methylphenyl)phenyl]-2-formylcyclohexane-1-carboxamide;methoxymethane
CID 176716569

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 176716618) is trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCOc1cccc(-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2COC2CCCC2)c1C(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BKYUDWXSQFUULO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H35F2NO5/c1-2-36-25-13-7-12-22(26(25)27(30)31)21-15-14-19(16-18(21)17-37-20-8-3-4-9-20)32-28(33)23-10-5-6-11-24(23)29(34)35/h7,12-16,20,23-24,27H,2-6,8-11,17H2,1H3,(H,32,33)(H,34,35)/t23-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 515.60 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176716618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).