(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C24H29F3N4O4 — CID 163957994

IUPAC(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(NC(=O)Nc2cc([C@@H]3CC3C(=O)O)ccc2N(CCC(F)(F)F)C2CCCCC2)no1
InChIInChI=1S/C24H29F3N4O4/c1-14-11-21(30-35-14)29-23(34)28-19-12-15(17-13-18(17)22(32)33)7-8-20(19)31(10-9-24(25,26)27)16-5-3-2-4-6-16/h7-8,11-12,16-18H,2-6,9-10,13H2,1H3,(H,32,33)(H2,28,29,30,34)/t17-,18?/m0/s1
InChIKeySFBRLHLBKLWHDN-ZENAZSQFSA-N
MW494.51 g/mol
LogP5.91
Rot. Bonds8

About (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 163957994) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID163957994
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(NC(=O)Nc2cc([C@@H]3CC3C(=O)O)ccc2N(CCC(F)(F)F)C2CCCCC2)no1
InChIInChI=1S/C24H29F3N4O4/c1-14-11-21(30-35-14)29-23(34)28-19-12-15(17-13-18(17)22(32)33)7-8-20(19)31(10-9-24(25,26)27)16-5-3-2-4-6-16/h7-8,11-12,16-18H,2-6,9-10,13H2,1H3,(H,32,33)(H2,28,29,30,34)/t17-,18?/m0/s1
InChIKeySFBRLHLBKLWHDN-ZENAZSQFSA-N
XLogP5.91
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 163957994) is (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(NC(=O)Nc2cc([C@@H]3CC3C(=O)O)ccc2N(CCC(F)(F)F)C2CCCCC2)no1.
What is the InChIKey of (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SFBRLHLBKLWHDN-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-14-11-21(30-35-14)29-23(34)28-19-12-15(17-13-18(17)22(32)33)7-8-20(19)31(10-9-24(25,26)27)16-5-3-2-4-6-16/h7-8,11-12,16-18H,2-6,9-10,13H2,1H3,(H,32,33)(H2,28,29,30,34)/t17-,18?/m0/s1.
What are the key properties of (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 494.51 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).