cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

C25H30F3N5O3 — CID 118684057

IUPACcis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cncnc1)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1N(CCCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C25H30F3N5O3/c26-25(27,28)9-4-10-33(18-5-2-1-3-6-18)22-8-7-16(19-12-20(19)23(34)35)11-21(22)32-24(36)31-17-13-29-15-30-14-17/h7-8,11,13-15,18-20H,1-6,9-10,12H2,(H,34,35)(H2,31,32,36)/t19-,20-/m1/s1
InChIKeyRFLKVGMPVDGKJH-WOJBJXKFSA-N
MW505.54 g/mol
LogP5.79
Rot. Bonds9

About cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118684057) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID118684057
Molecular FormulaC25H30F3N5O3
Molecular Weight505.54 g/mol
Exact Mass505.23
IUPAC Namecis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cncnc1)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1N(CCCC(F)(F)F)C1CCCCC1
InChIInChI=1S/C25H30F3N5O3/c26-25(27,28)9-4-10-33(18-5-2-1-3-6-18)22-8-7-16(19-12-20(19)23(34)35)11-21(22)32-24(36)31-17-13-29-15-30-14-17/h7-8,11,13-15,18-20H,1-6,9-10,12H2,(H,34,35)(H2,31,32,36)/t19-,20-/m1/s1
InChIKeyRFLKVGMPVDGKJH-WOJBJXKFSA-N
XLogP5.79
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 118684057) is cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1cncnc1)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1N(CCCC(F)(F)F)C1CCCCC1.
What is the InChIKey of cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RFLKVGMPVDGKJH-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c26-25(27,28)9-4-10-33(18-5-2-1-3-6-18)22-8-7-16(19-12-20(19)23(34)35)11-21(22)32-24(36)31-17-13-29-15-30-14-17/h7-8,11,13-15,18-20H,1-6,9-10,12H2,(H,34,35)(H2,31,32,36)/t19-,20-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118684057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).