N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C35H49F3N8O3 — CID 54576695

IUPACN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CCC(N4CCN(CC5CC5)CC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C35H49F3N8O3/c1-22(21-47)40-33(49)28-3-2-4-30(28)43-31-29(35(36,37)38)19-39-34(44-31)42-26-9-7-24(8-10-26)32(48)41-25-11-13-27(14-12-25)46-17-15-45(16-18-46)20-23-5-6-23/h7-10,19,22-23,25,27-28,30,47H,2-6,11-18,20-21H2,1H3,(H,40,49)(H,41,48)(H2,39,42,43,44)/t22-,25?,27?,28+,30-/m1/s1
InChIKeyIAPAGUGWQXCIHG-SWFUSUEOSA-N
MW686.82 g/mol
LogP4.39
Rot. Bonds12

About N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 54576695) has the molecular formula C35H49F3N8O3 and a molecular weight of 686.82 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID54576695
Molecular FormulaC35H49F3N8O3
Molecular Weight686.82 g/mol
Exact Mass686.39
IUPAC NameN-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CCC(N4CCN(CC5CC5)CC4)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C35H49F3N8O3/c1-22(21-47)40-33(49)28-3-2-4-30(28)43-31-29(35(36,37)38)19-39-34(44-31)42-26-9-7-24(8-10-26)32(48)41-25-11-13-27(14-12-25)46-17-15-45(16-18-46)20-23-5-6-23/h7-10,19,22-23,25,27-28,30,47H,2-6,11-18,20-21H2,1H3,(H,40,49)(H,41,48)(H2,39,42,43,44)/t22-,25?,27?,28+,30-/m1/s1
InChIKeyIAPAGUGWQXCIHG-SWFUSUEOSA-N
XLogP4.39
TPSA134.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.82
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 54576695) is N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C[C@H](CO)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NC3CCC(N4CCN(CC5CC5)CC4)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is IAPAGUGWQXCIHG-SWFUSUEOSA-N. The full InChI is InChI=1S/C35H49F3N8O3/c1-22(21-47)40-33(49)28-3-2-4-30(28)43-31-29(35(36,37)38)19-39-34(44-31)42-26-9-7-24(8-10-26)32(48)41-25-11-13-27(14-12-25)46-17-15-45(16-18-46)20-23-5-6-23/h7-10,19,22-23,25,27-28,30,47H,2-6,11-18,20-21H2,1H3,(H,40,49)(H,41,48)(H2,39,42,43,44)/t22-,25?,27?,28+,30-/m1/s1.
What are the key properties of N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 686.82 g/mol, XLogP of 4.39, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[4-[[(1R,2S)-2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 54576695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).