1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea

C27H31F5N6O4 — CID 129258044

IUPAC1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
SMILESCc1ccc(NC(=O)NC2CCN(C(=O)N3CCC(NC(=O)Nc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)cc1F
InChIInChI=1S/C27H31F5N6O4/c1-16-2-3-19(14-21(16)28)35-24(39)33-17-6-10-37(11-7-17)26(41)38-12-8-18(9-13-38)34-25(40)36-20-4-5-23(22(29)15-20)42-27(30,31)32/h2-5,14-15,17-18H,6-13H2,1H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyHRSBXKFSLDXCNY-UHFFFAOYSA-N
MW598.57 g/mol
LogP5.16
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea

1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea (PubChem CID 129258044) has the molecular formula C27H31F5N6O4 and a molecular weight of 598.57 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
PubChem CID129258044
Molecular FormulaC27H31F5N6O4
Molecular Weight598.57 g/mol
Exact Mass598.23
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
SMILESCc1ccc(NC(=O)NC2CCN(C(=O)N3CCC(NC(=O)Nc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)cc1F
InChIInChI=1S/C27H31F5N6O4/c1-16-2-3-19(14-21(16)28)35-24(39)33-17-6-10-37(11-7-17)26(41)38-12-8-18(9-13-38)34-25(40)36-20-4-5-23(22(29)15-20)42-27(30,31)32/h2-5,14-15,17-18H,6-13H2,1H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyHRSBXKFSLDXCNY-UHFFFAOYSA-N
XLogP5.16
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea (CID 129258044) is 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea is Cc1ccc(NC(=O)NC2CCN(C(=O)N3CCC(NC(=O)Nc4ccc(OC(F)(F)F)c(F)c4)CC3)CC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
The InChIKey is HRSBXKFSLDXCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N6O4/c1-16-2-3-19(14-21(16)28)35-24(39)33-17-6-10-37(11-7-17)26(41)38-12-8-18(9-13-38)34-25(40)36-20-4-5-23(22(29)15-20)42-27(30,31)32/h2-5,14-15,17-18H,6-13H2,1H3,(H2,33,35,39)(H2,34,36,40).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea?
1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea has a molecular weight of 598.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 129258044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).