(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid

C29H30F6N4O5 — CID 166078140

IUPAC(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cnccc1C(F)(F)F)N(C(=O)N1CCOC[C@@H]1C(=O)O)c1ccc(C2CC2)cc1F
InChIInChI=1S/C29H30F6N4O5/c30-21-13-17(16-1-2-16)3-4-22(21)39(27(43)38-11-12-44-15-23(38)26(41)42)24(19-14-36-10-7-20(19)29(33,34)35)25(40)37-18-5-8-28(31,32)9-6-18/h3-4,7,10,13-14,16,18,23-24H,1-2,5-6,8-9,11-12,15H2,(H,37,40)(H,41,42)/t23-,24?/m1/s1
InChIKeyBMRNLAVBUVUAMJ-MIHMCVIASA-N
MW628.57 g/mol
LogP5.26
Rot. Bonds7

About (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid

(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid (PubChem CID 166078140) has the molecular formula C29H30F6N4O5 and a molecular weight of 628.57 g/mol. Its IUPAC name is (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid
PubChem CID166078140
Molecular FormulaC29H30F6N4O5
Molecular Weight628.57 g/mol
Exact Mass628.21
IUPAC Name(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cnccc1C(F)(F)F)N(C(=O)N1CCOC[C@@H]1C(=O)O)c1ccc(C2CC2)cc1F
InChIInChI=1S/C29H30F6N4O5/c30-21-13-17(16-1-2-16)3-4-22(21)39(27(43)38-11-12-44-15-23(38)26(41)42)24(19-14-36-10-7-20(19)29(33,34)35)25(40)37-18-5-8-28(31,32)9-6-18/h3-4,7,10,13-14,16,18,23-24H,1-2,5-6,8-9,11-12,15H2,(H,37,40)(H,41,42)/t23-,24?/m1/s1
InChIKeyBMRNLAVBUVUAMJ-MIHMCVIASA-N
XLogP5.26
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid (CID 166078140) is (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid is O=C(NC1CCC(F)(F)CC1)C(c1cnccc1C(F)(F)F)N(C(=O)N1CCOC[C@@H]1C(=O)O)c1ccc(C2CC2)cc1F.
What is the InChIKey of (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid?
The InChIKey is BMRNLAVBUVUAMJ-MIHMCVIASA-N. The full InChI is InChI=1S/C29H30F6N4O5/c30-21-13-17(16-1-2-16)3-4-22(21)39(27(43)38-11-12-44-15-23(38)26(41)42)24(19-14-36-10-7-20(19)29(33,34)35)25(40)37-18-5-8-28(31,32)9-6-18/h3-4,7,10,13-14,16,18,23-24H,1-2,5-6,8-9,11-12,15H2,(H,37,40)(H,41,42)/t23-,24?/m1/s1.
What are the key properties of (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid?
(3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid has a molecular weight of 628.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-cyclopropyl-2-fluorophenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]carbamoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 166078140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).