1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

C27H22F7N5O — CID 87318720

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(c2ccc(C#N)cn2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F7N5O/c1-37(21-10-18(26(29,30)31)9-19(11-21)27(32,33)34)25(40)38(2)23-15-39(24-8-3-16(12-35)13-36-24)14-22(23)17-4-6-20(28)7-5-17/h3-11,13,22-23H,14-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyHDCQXNYRRLXQHK-XZOQPEGZSA-N
MW565.49 g/mol
LogP6.29
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 87318720) has the molecular formula C27H22F7N5O and a molecular weight of 565.49 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID87318720
Molecular FormulaC27H22F7N5O
Molecular Weight565.49 g/mol
Exact Mass565.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)[C@@H]1CN(c2ccc(C#N)cn2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F7N5O/c1-37(21-10-18(26(29,30)31)9-19(11-21)27(32,33)34)25(40)38(2)23-15-39(24-8-3-16(12-35)13-36-24)14-22(23)17-4-6-20(28)7-5-17/h3-11,13,22-23H,14-15H2,1-2H3/t22-,23+/m0/s1
InChIKeyHDCQXNYRRLXQHK-XZOQPEGZSA-N
XLogP6.29
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 87318720) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)[C@@H]1CN(c2ccc(C#N)cn2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is HDCQXNYRRLXQHK-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H22F7N5O/c1-37(21-10-18(26(29,30)31)9-19(11-21)27(32,33)34)25(40)38(2)23-15-39(24-8-3-16(12-35)13-36-24)14-22(23)17-4-6-20(28)7-5-17/h3-11,13,22-23H,14-15H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 565.49 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-1-(5-cyano-2-pyridinyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 87318720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).