cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C27H34F3N3O4 — CID 118676181

IUPACcis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1NC(=O)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C27H34F3N3O4/c1-16(2)13-33(14-17(3)4)24-10-5-18(21-12-22(21)25(34)35)11-23(24)32-26(36)31-19-6-8-20(9-7-19)37-15-27(28,29)30/h5-11,16-17,21-22H,12-15H2,1-4H3,(H,34,35)(H2,31,32,36)/t21-,22-/m0/s1
InChIKeyMIFYLMQYHAYRJH-VXKWHMMOSA-N
MW521.58 g/mol
LogP6.58
Rot. Bonds11

About cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676181) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676181
Molecular FormulaC27H34F3N3O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Namecis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1NC(=O)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C27H34F3N3O4/c1-16(2)13-33(14-17(3)4)24-10-5-18(21-12-22(21)25(34)35)11-23(24)32-26(36)31-19-6-8-20(9-7-19)37-15-27(28,29)30/h5-11,16-17,21-22H,12-15H2,1-4H3,(H,34,35)(H2,31,32,36)/t21-,22-/m0/s1
InChIKeyMIFYLMQYHAYRJH-VXKWHMMOSA-N
XLogP6.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676181) is cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc([C@@H]2C[C@@H]2C(=O)O)cc1NC(=O)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MIFYLMQYHAYRJH-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34F3N3O4/c1-16(2)13-33(14-17(3)4)24-10-5-18(21-12-22(21)25(34)35)11-23(24)32-26(36)31-19-6-8-20(9-7-19)37-15-27(28,29)30/h5-11,16-17,21-22H,12-15H2,1-4H3,(H,34,35)(H2,31,32,36)/t21-,22-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 521.58 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[bis(2-methylpropyl)amino]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).